| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 9th, 2009 | 27 | Yes |
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.14 | 7.12 | -51.78 | 3 | 5 | 1 | 79 | 389.903 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADRB2-1-E | Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 23 | 0.40 | Binding ≤ 10μM |
| CASR-1-E | Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 70 | 0.37 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 3600 | 0.28 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1000 | 0.31 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1100 | 0.31 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 34 | 0.39 | Binding ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 76 | 0.37 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADRB2_HUMAN | P07550 | Beta-2 Adrenergic Receptor, Human | 23 | 0.40 | Binding ≤ 1μM |
| CASR_HUMAN | P41180 | Calcium Sensing Receptor, Human | 70 | 0.37 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1000 | 0.31 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 34 | 0.39 | Binding ≤ 1μM |
| ADRB2_HUMAN | P07550 | Beta-2 Adrenergic Receptor, Human | 23 | 0.40 | Binding ≤ 10μM |
| CASR_HUMAN | P41180 | Calcium Sensing Receptor, Human | 70 | 0.37 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 1100 | 0.31 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 3600 | 0.28 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1000 | 0.31 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 34 | 0.39 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 76 | 0.37 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| Class C/3 (Metabotropic glutamate/pheromone receptors) | |
| CYP2E1 reactions | |
| Dopamine clearance from the synaptic cleft | |
| Fatty acids | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Voltage gated Potassium channels | |
| Xenobiotics |
